votca::xtp::Sigma_Exact_UKS Class Reference

#include <sigma_exact_uks.h>

Inheritance diagram for votca::xtp::Sigma_Exact_UKS:

Collaboration diagram for votca::xtp::Sigma_Exact_UKS:

Public Member Functions
	Sigma_Exact_UKS (TCMatrix_gwbse_spin &Mmn, RPA_UKS &rpa, TCMatrix::SpinChannel spin)
void	PrepareScreening () final
double	CalcCorrelationDiagElement (Index gw_level, double frequency) const final
double	CalcCorrelationDiagElementDerivative (Index gw_level, double frequency) const final
double	CalcCorrelationOffDiagElement (Index gw_level1, Index gw_level2, double frequency1, double frequency2) const final
Public Member Functions inherited from votca::xtp::Sigma_base_UKS
	Sigma_base_UKS (TCMatrix_gwbse_spin &Mmn, const RPA_UKS &rpa, TCMatrix::SpinChannel spin)
virtual	~Sigma_base_UKS ()=default
void	configure (options opt)
Eigen::MatrixXd	CalcExchangeMatrix () const
Eigen::VectorXd	CalcCorrelationDiag (const Eigen::VectorXd &frequencies) const
Eigen::MatrixXd	CalcCorrelationOffDiag (const Eigen::VectorXd &frequencies) const

Private Attributes
Eigen::VectorXd	rpa_omegas_
std::vector< Eigen::VectorXd >	screening_modes_
std::vector< Eigen::MatrixXd >	residues_

Additional Inherited Members
Protected Member Functions inherited from votca::xtp::Sigma_base_UKS
const Eigen::VectorXd &	getSpinRPAInputEnergies () const
Protected Attributes inherited from votca::xtp::Sigma_base_UKS
options	opt_
TCMatrix_gwbse_spin &	Mmn_spin_
TCMatrix_gwbse &	Mmn_
const RPA_UKS &	rpa_
TCMatrix::SpinChannel	spin_
Index	qptotal_ = 0
Index	rpatotal_ = 0

Detailed Description

Definition at line 30 of file sigma_exact_uks.h.

Constructor & Destructor Documentation

Sigma_Exact_UKS()

votca::xtp::Sigma_Exact_UKS::Sigma_Exact_UKS ( TCMatrix_gwbse_spin & Mmn, RPA_UKS & rpa, TCMatrix::SpinChannel spin )

inline

Definition at line 32 of file sigma_exact_uks.h.

Member Function Documentation

CalcCorrelationDiagElement()

double votca::xtp::Sigma_Exact_UKS::CalcCorrelationDiagElement ( Index gw_level, double frequency ) const

finalvirtual

Implements votca::xtp::Sigma_base_UKS.

Definition at line 63 of file sigma_exact_uks.cc.

CalcCorrelationDiagElementDerivative()

double votca::xtp::Sigma_Exact_UKS::CalcCorrelationDiagElementDerivative ( Index gw_level, double frequency ) const

finalvirtual

Implements votca::xtp::Sigma_base_UKS.

Definition at line 86 of file sigma_exact_uks.cc.

CalcCorrelationOffDiagElement()

double votca::xtp::Sigma_Exact_UKS::CalcCorrelationOffDiagElement ( Index gw_level1, Index gw_level2, double frequency1, double frequency2 ) const

finalvirtual

Implements votca::xtp::Sigma_base_UKS.

Definition at line 109 of file sigma_exact_uks.cc.

PrepareScreening()

void votca::xtp::Sigma_Exact_UKS::PrepareScreening ( )

finalvirtual

Implements votca::xtp::Sigma_base_UKS.

Definition at line 37 of file sigma_exact_uks.cc.

Member Data Documentation

residues_

std::vector<Eigen::MatrixXd> votca::xtp::Sigma_Exact_UKS::residues_

private

Definition at line 54 of file sigma_exact_uks.h.

rpa_omegas_

Eigen::VectorXd votca::xtp::Sigma_Exact_UKS::rpa_omegas_

private

Definition at line 52 of file sigma_exact_uks.h.

screening_modes_

std::vector<Eigen::VectorXd> votca::xtp::Sigma_Exact_UKS::screening_modes_

private

Definition at line 53 of file sigma_exact_uks.h.

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The documentation for this class was generated from the following files:

• xtp/src/libxtp/self_energy_evaluators/sigma_exact_uks.h
• xtp/src/libxtp/self_energy_evaluators/sigma_exact_uks.cc